Seminar Series of CATCO, 2015

March 16, 2015

Alan Humason: A Cost-Reducing Way of Cleaning Arsenic From Water Utilizing Quantum Chemistry

April 9, 2015

Dieter Cremer and Elfi Kraka: The Unified Reaction Valley Approach
Thomas Sexton: 1,3-Dipolar Cycloadditions
(Seminars on the occasion of the visit of A. Viege, University of Florida, Gainesville)

May 8, 2015

Dieter Cremer: Replacing the Local Mode Analysis in URVA by a Component Analysis

May 9, 2015

Dieter Cremer: How to get around Path Instability Problems
Thomas Sexton: How to use URVA for the Analysis of Pericyclic Reactions

May 10, 2015

Marek Freindorf and Elfi Kraka: Examples, Problems, and Pitfalls when using the URVA analysis

May 15, 2015

Dieter Cremer, Elfi Kraka and Dani Setiawan: Is the shorter bond always the stronger bond?

Seminar Series of CATCO, 2014

October 3, 2014

Dani Setiawan: Pnicogen Bonding: A new Type of Closed-shell Interactions Important for Material Science

November 5, 2014

Alan Humanson: Investigations into the Longest CC Bonds Observed in Chemistry

November 26, 2014

Thomas Sexton: Studies in Homogeneous Catalysis with the Unified Reaction Valley Approach

December 16, 2014

Dieter Cremer: The QM/MM Concept

Seminar Series of CATCO, 2013

February 1, 2013

Marek Freindorf: Mechanism of Rearrangement Reactions described with Coupled Cluster theory

February 8, 2013

Thomas Sexton: Investigation of Lewis-Acid Catalyzed Diels Alder Reactions with URVA – Experiences how to use charge distribution, second derivatives of internal coordinates and reaction path videos

February 15, 2013

Elfi Kraka: Consideration of the BSSE for highly-correlated methods: Inter- and intramolecular BSSE and the basis set completeness problem

February 22, 2013

Dieter Cremer: The Electron Localization Function of Becke and Edgecombe: Method and application possibilities

February 29, 2013

Rob Kalescky: H-bonding in the formic acid dimer – Analysis of the experimental vibrational spectrum in terms of local vibrational modes

March 8, 2013

Dieter Cremer: Spin-orbit coupling

March 22, 2013

Alan Humanson: Pancake bonds

April 5, 2013

Dieter Cremer: Use and misuse of BS-UDFT for the description of singlet biradicals

April 12, 2013

Elfi Kraka: Chemistry of the Enediynes

April 19, 2013

Thomas Sexton: Description of Catalytic Cycles by the Energetic Span Model

April 26, 2013

Dani Setiawan: Stability analysis of Hartree-Fock Wavefunctions

May 15, 2013

Thomas Sexton: The 4-phase mechanism of 1,3-dipolar cycloadditions

Specific CATCO-Presentation:

Dieter Cremer and Wenli Zou, Local Vibrational Modes: A new Tool to Describe the Electronic Structure of Molecules, SWTCC, Texas A&M, Friday, October 26, 2012. Click here to view the presentation.